tert-butyl N-[(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)methyl]carbamate

• ChemBase编号: 221247
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: N12[C@@H]([C@H](CNC(=O)c3ccc(CNC(=O)OC(C)(C)C)cc3)CCC1)CCCC2
• Canonical SMILES: O=C(OC(C)(C)C)NCc1ccc(cc1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H35N3O3/c1-23(2,3)29-22(28)25-15-17-9-11-18(12-10-17)21(27)24-16-19-7-6-14-26-13-5-4-8-20(19)26/h9-12,19-20H,4-8,13-16H2,1-3H3,(H,24,27)(H,25,28)/t19-,20+/m0/s1
• InChIKey: MCOPMJHEOVPGQW-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)methyl]carbamate
• IUPAC传统名: tert-butyl N-[(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)methyl]carbamate

登记号

• PubChem SID: 164277157
• PubChem CID: 42507398

理论计算性质

• Acid pKa: 14.17274
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.2629244
• LogD (pH = 7.4): 1.0721092
• Log P: 3.1045249
• 摩尔折射率: 115.362 cm^3
• 极化性: 44.59068 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds